N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C19H23NO3S — CID 111479018

IUPACN-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCc1cc(C(C)(O)CNC(=O)C2SCCc3ccccc32)c(C)o1
InChIInChI=1S/C19H23NO3S/c1-12-10-16(13(2)23-12)19(3,22)11-20-18(21)17-15-7-5-4-6-14(15)8-9-24-17/h4-7,10,17,22H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyZTERKYDNNFZBAJ-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.25
Rot. Bonds4

About N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 111479018) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID111479018
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameN-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCc1cc(C(C)(O)CNC(=O)C2SCCc3ccccc32)c(C)o1
InChIInChI=1S/C19H23NO3S/c1-12-10-16(13(2)23-12)19(3,22)11-20-18(21)17-15-7-5-4-6-14(15)8-9-24-17/h4-7,10,17,22H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyZTERKYDNNFZBAJ-UHFFFAOYSA-N
XLogP3.25
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-methylcyclohexane-1-carboxamide
CID 111479183
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-7-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111479215
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]acetamide
CID 111478975
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-[2-[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 111479033
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-phenylbutanamide
CID 111478844
2-cyclopent-2-en-1-yl-N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]acetamide
CID 111479112
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 111479018) is N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is Cc1cc(C(C)(O)CNC(=O)C2SCCc3ccccc32)c(C)o1.
What is the InChIKey of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is ZTERKYDNNFZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-12-10-16(13(2)23-12)19(3,22)11-20-18(21)17-15-7-5-4-6-14(15)8-9-24-17/h4-7,10,17,22H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 345.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 111479018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).